BaCuSi2O6
BaCuSi2O6 has a DFT band gap of 0.42 eV across 1 reported structure in 1 space group; its reference structure is tetragonal (I41/acd (No. 142)). Cross-validated across 1 computational databases.
At a glance
Key Properties
Cross-validated computational properties for BaCuSi2O6, aggregated across 1 database.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.42 eV
Range across DFT structures · ground state: narrow gap
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.004 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Near Hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
1
1 database, 1 space group
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaCuSi2O6. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
0.97 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.007 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Mixed (most: I41/acd (No. 142))
Crystallography
Reported Structures
Lowest-energy structures reported for BaCuSi2O6, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| I4/mmm (No. 139) | tetragonal | 0.42 | 0.0039 | -2.591 | — |
| I41cd (No. 110) | tetragonal | 1.18 | 0.0110 | -7.522 | 4.04 |
| I41/acd (No. 142) | tetragonal | 0.65 | 0.0122 | -7.521 | 4.04 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0215 | -7.511 | 4.06 |
| P42/nmc (No. 137) | tetragonal | 0.61 | 0.0222 | -7.511 | 4.08 |
| P42/nmc (No. 137) | tetragonal | 0.01 | 0.0418 | -7.491 | 4.08 |
| I-4m2 (No. 119) | tetragonal | — | — | — | 4.25 |
| I41/acd (No. 142) | tetragonal | — | — | — | 4.17 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.23 |
| I41/acd (No. 142) | tetragonal | — | — | — | 4.23 |
| I4/mmm (No. 139) | tetragonal | — | — | — | 4.15 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCuSi2O6.
Solid State
Procedure available · ceder_solid_state
Reference
Frequently Asked Questions
Common questions about BaCuSi2O6, answered from cross-validated data.
What is the band gap of BaCuSi2O6?
BaCuSi2O6 has a DFT-computed band gap of 0.42 eV. Standard DFT underestimates band gaps, so the measured gap is typically larger.
More questions
Is BaCuSi2O6 a metal, semiconductor, or insulator?
DFT predicts a band gap of up to 0.42 eV (a semiconductor). Measured gaps are typically larger.
Is BaCuSi2O6 thermodynamically stable?
BaCuSi2O6 has a lowest energy above hull of 0.004 eV/atom (near hull).
What is the crystal structure of BaCuSi2O6?
The reference structure of BaCuSi2O6 is tetragonal symmetry, space group I41/acd (No. 142).
What is the density of BaCuSi2O6?
The computed density of the ground-state structure of BaCuSi2O6 is 4.04 g/cm³.
How is BaCuSi2O6 synthesized?
Literature-reported routes for BaCuSi2O6 include solid state.
What elements does BaCuSi2O6 contain?
BaCuSi2O6 contains Ba, Cu, O, and Si (4 elements).
Where does the data for BaCuSi2O6 come from?
BaCuSi2O6 data is cross-referenced from jarvis, materials_project, cod.
Explore
Related Compounds
Other Cuprate Superconductors in the database.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
Analyze BaCuSi2O6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →